[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate

C14H24N2O7S2 — CID 154084381

IUPAC[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)OS(=O)(=O)CC(C)(C)NC(=O)C=C
InChIInChI=1S/C14H24N2O7S2/c1-7-11(17)15-13(3,4)9-24(19,20)23-25(21,22)10-14(5,6)16-12(18)8-2/h7-8H,1-2,9-10H2,3-6H3,(H,15,17)(H,16,18)
InChIKeyGEPVYHWNRKEIOE-UHFFFAOYSA-N
MW396.49 g/mol
LogP-0.18
Rot. Bonds10

About [2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate

[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate (PubChem CID 154084381) has the molecular formula C14H24N2O7S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is [2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate.

Molecular Properties

Compound Name[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
PubChem CID154084381
Molecular FormulaC14H24N2O7S2
Molecular Weight396.49 g/mol
Exact Mass396.10
IUPAC Name[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)OS(=O)(=O)CC(C)(C)NC(=O)C=C
InChIInChI=1S/C14H24N2O7S2/c1-7-11(17)15-13(3,4)9-24(19,20)23-25(21,22)10-14(5,6)16-12(18)8-2/h7-8H,1-2,9-10H2,3-6H3,(H,15,17)(H,16,18)
InChIKeyGEPVYHWNRKEIOE-UHFFFAOYSA-N
XLogP-0.18
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyloxysulfonylpropyl prop-2-enoate
CID 88712898
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 162072286
sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175540751
deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175771055
sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 175540739
potassium;sodium;hydride;bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid)
CID 175213008
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene
CID 157315544
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium
CID 15271536
sodium;hydride;phenyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 174882584
lithium 3-methyl-3-(prop-2-enoylamino)butanoate
CID 175226947

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The IUPAC name of [2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate (CID 154084381) is [2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate.
What is the SMILES notation for [2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The canonical SMILES for [2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate is C=CC(=O)NC(C)(C)CS(=O)(=O)OS(=O)(=O)CC(C)(C)NC(=O)C=C.
What is the InChIKey of [2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The InChIKey is GEPVYHWNRKEIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O7S2/c1-7-11(17)15-13(3,4)9-24(19,20)23-25(21,22)10-14(5,6)16-12(18)8-2/h7-8H,1-2,9-10H2,3-6H3,(H,15,17)(H,16,18).
What are the key properties of [2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate has a molecular weight of 396.49 g/mol, XLogP of -0.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate is sourced from PubChem (CID 154084381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).